Shell

SHELL is a new, general free energy minimization program for solids. It uses lattice statics and quasiharmonic lattice dynamics to calculate analytically the free energy of a crystal, and its derivatives with respect to the dimensions of the unit cell (the external coordinates) and the positions of the ions within the unt cell (the internal coordinates). This is the first program to be able to perform efficient fully dynamic structure optimisation of unit cells of ionic and polar solids containing hundreds of ions.

Keywords for this software

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